3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H29N3O4S2 — CID 5130382

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5130382) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5130382
• Molecular Formula: C31H29N3O4S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.16
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C
• InChI: InChI=1S/C31H29N3O4S2/c1-20-16-22(11-13-25(20)36-2)29-23(19-34(32-29)24-8-6-5-7-9-24)18-28-30(35)33(31(39)40-28)15-14-21-10-12-26(37-3)27(17-21)38-4/h5-13,16-19H,14-15H2,1-4H3
• InChIKey: GSCLDFIRJQYUID-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 65.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5130382) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GSCLDFIRJQYUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-20-16-22(11-13-25(20)36-2)29-23(19-34(32-29)24-8-6-5-7-9-24)18-28-30(35)33(31(39)40-28)15-14-21-10-12-26(37-3)27(17-21)38-4/h5-13,16-19H,14-15H2,1-4H3.

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 571.72 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5130382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).